Acetylcholine-d9 Chloride - ≥98 atom%,≥98% , CAS No.344298-95-9

CAS: 344298-95-9 Cat. No.: A353807 Molecular Weight: 190.72 EC Number: 803-554-9

GRADE & PURITY ≥98 atom%,≥98%

Synonyms

2-(Acetyloxy)-N,N,N,-trimethylethanaminium-d9 Chloride) | Acetylcholine-d9 Chloride | Acetylcholine-d9 (chloride) | Arterocoline-d9 | A935805 | [2-(acetyloxy)ethyl]tri(?H?)methylazanium chloride | J-019596 | DTXSID60661772 | 2-(Acetyloxy)-N,N,N-tris[(~2~H

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Acetylcholine-d9 Chloride is a deuterium labeled version of the cholinergic compound acetylcholine chloride .

Specifications

Synonyms

2-(Acetyloxy)-N, N, N, -trimethylethanaminium-d9 Chloride) | Acetylcholine-d9 Chloride | Acetylcholine-d9 (chloride) | Arterocoline-d9 | A935805 | [2-(acetyloxy)ethyl]tri(?H?)methylazanium chloride | J-019596 | DTXSID60661772 | 2-(Acetyloxy)-N, N, N-tris[(~2~H

Specifications & Purity

≥98 atom%, ≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98 atom%, ≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)OCC[N+](C)(C)C.[Cl-]
• IUPAC Name: 2-acetyloxyethyl-tris(trideuteriomethyl)azanium;chloride
• InChIKey: JUGOREOARAHOCO-WWMMTMLWSA-M
• INCHI: 1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1/i2D3,3D3,4D3
• Isomeric SMILES: [2H]C([2H])([2H])[N+](CCOC(=O)C)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Cl-]
• Alternate CAS: 60-31-1（Unlabelled）
• Molecular Weight: 190.72
• Reaxy-Rn: 3571875
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3571875&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts
        • Level5 Cholines
          • Level6 Acyl cholines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Cholines
• Direct Parent: Acyl cholines
• Alternative Parents: Tetraalkylammonium salts Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyl choline - Tetraalkylammonium salt - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organooxygen compound - Carbonyl group - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in Alcohol and Water
• Sensitivity: Hygroscopic
• Melt Point(°C): 137-145° C
• Molecular Weight: 190.710 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 190.143 Da
• Monoisotopic Mass: 190.143 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 115.000
• Isotope Atom Count: 9
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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